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Comparative molecular field analysis of CCK-A antagonists using field-fit as an alignment technique. A convenient guide to design new CCK-A ligands

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Summary

Comparative molecular field analysis (CoMFA) has been used as a three-dimensional quantitative structure-activity relationship (QSAR) method to correlate the affinities of several antagonists towards CCK-A receptors with their steric and electrostatic fields. In this publication, we describe, for the first time, a field-fit operation as an alignment technique. These results could serve as a guide for the design of new non-peptide antagonists.

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Authors and Affiliations

  1. Laboratoire de Chimie Thérapeutique, U.F.R. des Sciences Pharmaceutiques, 1 rue Vaubénard, 14032, Caen Cedex, France

    Sylvain Rault, Ronan Bureau, Juan Carlos Pilo & Max Robba

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  1. Sylvain Rault
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  2. Ronan Bureau
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  3. Juan Carlos Pilo
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  4. Max Robba
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Rault, S., Bureau, R., Pilo, J.C. et al. Comparative molecular field analysis of CCK-A antagonists using field-fit as an alignment technique. A convenient guide to design new CCK-A ligands. J Computer-Aided Mol Des 6, 553–568 (1992). https://doi.org/10.1007/BF00126214

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  • DOI: https://doi.org/10.1007/BF00126214

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